ChemFlow─From 2D Chemical Libraries to Protein-Ligand Binding Free Energies.
Diego Enry Barreto GomesKatia GalentinoMarion SisquellasLuca MonariCédric BouyssetMarco CecchiniPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- virtual screening
- drug discovery
- drug design
- similarity searching
- chemical compounds
- binding sites
- dna binding
- protein protein
- markov random field
- chemical reactions
- high throughput
- scoring function
- subcellular localization
- higher order
- protein structure
- similarity search
- energy function
- energy minimization
- digital libraries
- graph cuts
- transcription factor binding sites
- early stage
- biological systems
- mass spectrometry
- scientific data
- pairwise
- protein structure prediction
- dna sequences
- systems biology
- statistical significance